3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

C19H22ClFN4O — CID 147957832

IUPAC3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CCCC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C19H22ClFN4O/c1-25-18(22)16(19(26)23-13-5-6-15(21)14(20)9-13)17(24-25)12-7-10-3-2-4-11(10)8-12/h5-6,9-12H,2-4,7-8,22H2,1H3,(H,23,26)
InChIKeyIOWPNBPOZLLEQS-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.34
Rot. Bonds3

About 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 147957832) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID147957832
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C2CC3CCCC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C19H22ClFN4O/c1-25-18(22)16(19(26)23-13-5-6-15(21)14(20)9-13)17(24-25)12-7-10-3-2-4-11(10)8-12/h5-6,9-12H,2-4,7-8,22H2,1H3,(H,23,26)
InChIKeyIOWPNBPOZLLEQS-UHFFFAOYSA-N
XLogP4.34
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 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) is 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1nc(C2CC3CCCC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is IOWPNBPOZLLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O/c1-25-18(22)16(19(26)23-13-5-6-15(21)14(20)9-13)17(24-25)12-7-10-3-2-4-11(10)8-12/h5-6,9-12H,2-4,7-8,22H2,1H3,(H,23,26).
What are the key properties of 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 376.86 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 147957832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).