N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide

C18H23N5O — CID 59593316

IUPACN-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide
SMILESCCCCNC(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C
InChIInChI=1S/C18H23N5O/c1-4-5-8-20-18(24)23-13(3)16(12(2)22-23)10-14-11-21-17-15(14)7-6-9-19-17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyRDIPJKVURVGCPV-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.32
Rot. Bonds5

About N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide

N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide (PubChem CID 59593316) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide
PubChem CID59593316
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide
SMILESCCCCNC(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C
InChIInChI=1S/C18H23N5O/c1-4-5-8-20-18(24)23-13(3)16(12(2)22-23)10-14-11-21-17-15(14)7-6-9-19-17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,21)(H,20,24)
InChIKeyRDIPJKVURVGCPV-UHFFFAOYSA-N
XLogP3.32
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide?
The IUPAC name of N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide (CID 59593316) is N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide?
The canonical SMILES for N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide is CCCCNC(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C.
What is the InChIKey of N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide?
The InChIKey is RDIPJKVURVGCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-4-5-8-20-18(24)23-13(3)16(12(2)22-23)10-14-11-21-17-15(14)7-6-9-19-17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,21)(H,20,24).
What are the key properties of N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide?
N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 59593316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).