tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C28H35N5O3 — CID 139295014

IUPACtert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(C(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H35N5O3/c1-17(2)21-9-7-8-18(3)24(21)33-25(19-10-12-20(13-11-19)30-26(29)34)22-16-32(15-14-23(22)31-33)27(35)36-28(4,5)6/h7-13,17H,14-16H2,1-6H3,(H3,29,30,34)
InChIKeyNGZBDIJNRHHYPL-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 139295014) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID139295014
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(C(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C28H35N5O3/c1-17(2)21-9-7-8-18(3)24(21)33-25(19-10-12-20(13-11-19)30-26(29)34)22-16-32(15-14-23(22)31-33)27(35)36-28(4,5)6/h7-13,17H,14-16H2,1-6H3,(H3,29,30,34)
InChIKeyNGZBDIJNRHHYPL-UHFFFAOYSA-N
XLogP5.75
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 139295014) is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1cccc(C(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is NGZBDIJNRHHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-17(2)21-9-7-8-18(3)24(21)33-25(19-10-12-20(13-11-19)30-26(29)34)22-16-32(15-14-23(22)31-33)27(35)36-28(4,5)6/h7-13,17H,14-16H2,1-6H3,(H3,29,30,34).
What are the key properties of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-(2-methyl-6-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 139295014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).