N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide

C19H29N5O2 — CID 70670159

IUPACN-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide
SMILESC=C(C)[C@H](NC(=O)n1nc(C2CCCCC2)c2c1CCN(C)C2)C(N)=O
InChIInChI=1S/C19H29N5O2/c1-12(2)16(18(20)25)21-19(26)24-15-9-10-23(3)11-14(15)17(22-24)13-7-5-4-6-8-13/h13,16H,1,4-11H2,2-3H3,(H2,20,25)(H,21,26)/t16-/m0/s1
InChIKeyWRIYFQFOQCHNLK-INIZCTEOSA-N
MW359.47 g/mol
LogP1.91
Rot. Bonds4

About N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide (PubChem CID 70670159) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide
PubChem CID70670159
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide
SMILESC=C(C)[C@H](NC(=O)n1nc(C2CCCCC2)c2c1CCN(C)C2)C(N)=O
InChIInChI=1S/C19H29N5O2/c1-12(2)16(18(20)25)21-19(26)24-15-9-10-23(3)11-14(15)17(22-24)13-7-5-4-6-8-13/h13,16H,1,4-11H2,2-3H3,(H2,20,25)(H,21,26)/t16-/m0/s1
InChIKeyWRIYFQFOQCHNLK-INIZCTEOSA-N
XLogP1.91
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide (CID 70670159) is N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide is C=C(C)[C@H](NC(=O)n1nc(C2CCCCC2)c2c1CCN(C)C2)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide?
The InChIKey is WRIYFQFOQCHNLK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-12(2)16(18(20)25)21-19(26)24-15-9-10-23(3)11-14(15)17(22-24)13-7-5-4-6-8-13/h13,16H,1,4-11H2,2-3H3,(H2,20,25)(H,21,26)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobut-3-en-2-yl]-3-cyclohexyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxamide is sourced from PubChem (CID 70670159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).