tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C23H29ClFN5O3 — CID 150702901

IUPACtert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCn1nc(C2CC3CN(C(=O)OC(C)(C)C)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C23H29ClFN5O3/c1-23(2,3)33-22(32)30-10-13-7-12(8-14(13)11-30)19-18(20(26)29(4)28-19)21(31)27-15-5-6-17(25)16(24)9-15/h5-6,9,12-14H,7-8,10-11,26H2,1-4H3,(H,27,31)
InChIKeyJMGFYGVVUZAICF-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 150702901) has the molecular formula C23H29ClFN5O3 and a molecular weight of 477.97 g/mol. Its IUPAC name is tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID150702901
Molecular FormulaC23H29ClFN5O3
Molecular Weight477.97 g/mol
Exact Mass477.19
IUPAC Nametert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCn1nc(C2CC3CN(C(=O)OC(C)(C)C)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C23H29ClFN5O3/c1-23(2,3)33-22(32)30-10-13-7-12(8-14(13)11-30)19-18(20(26)29(4)28-19)21(31)27-15-5-6-17(25)16(24)9-15/h5-6,9,12-14H,7-8,10-11,26H2,1-4H3,(H,27,31)
InChIKeyJMGFYGVVUZAICF-UHFFFAOYSA-N
XLogP4.41
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 147940591
3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 147957832
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(2-hydroxyethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 149772549
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(cyclopropylcarbamoyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 149926699
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 151253428
3-(5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 151358921
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 151795397
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)pyrazole-4-carboxamide
CID 151872785
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 152447305
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide
CID 152862785
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 153570654
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 153570690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 150702901) is tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is Cn1nc(C2CC3CN(C(=O)OC(C)(C)C)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is JMGFYGVVUZAICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN5O3/c1-23(2,3)33-22(32)30-10-13-7-12(8-14(13)11-30)19-18(20(26)29(4)28-19)21(31)27-15-5-6-17(25)16(24)9-15/h5-6,9,12-14H,7-8,10-11,26H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 477.97 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 150702901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).