N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide

C18H31N5O — CID 75420140

IUPACN-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
SMILESCc1cnn(CCCNC(=O)N2CCCCC(N3CCCC3)C2)c1
InChIInChI=1S/C18H31N5O/c1-16-13-20-23(14-16)12-6-8-19-18(24)22-11-3-2-7-17(15-22)21-9-4-5-10-21/h13-14,17H,2-12,15H2,1H3,(H,19,24)
InChIKeyVLMYPNWRHICDEH-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.24
Rot. Bonds5

About N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide

N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide (PubChem CID 75420140) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
PubChem CID75420140
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC NameN-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
SMILESCc1cnn(CCCNC(=O)N2CCCCC(N3CCCC3)C2)c1
InChIInChI=1S/C18H31N5O/c1-16-13-20-23(14-16)12-6-8-19-18(24)22-11-3-2-7-17(15-22)21-9-4-5-10-21/h13-14,17H,2-12,15H2,1H3,(H,19,24)
InChIKeyVLMYPNWRHICDEH-UHFFFAOYSA-N
XLogP2.24
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8aR)-2-cyclohexyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537133
3-Cyclopentyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 38162034
1-Methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 45831715
N-(1-ethylpiperidin-4-yl)-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53623783
(2S,3R)-N-cyclopentyl-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97471000
N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 118745384
N-Cyclohexyl-N'-[(1-methyl-1H-pyrazol-4-YL)methyl]urea
CID 2932925
1-cyclopentyl-3-[[(3R)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95204025
N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-N'-[(1-propyl-1H-pyrazol-4-yl)methyl]urea
CID 122560302
2-(2-hydroxyethyl)-N-[1-(4-methylpyrazol-1-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 132307285
2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 136525849
(2S)-2-(difluoromethyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 138009943

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The IUPAC name of N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide (CID 75420140) is N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide.
What is the SMILES notation for N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The canonical SMILES for N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide is Cc1cnn(CCCNC(=O)N2CCCCC(N3CCCC3)C2)c1.
What is the InChIKey of N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The InChIKey is VLMYPNWRHICDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-16-13-20-23(14-16)12-6-8-19-18(24)22-11-3-2-7-17(15-22)21-9-4-5-10-21/h13-14,17H,2-12,15H2,1H3,(H,19,24).
What are the key properties of N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpyrazol-1-yl)propyl]-3-pyrrolidin-1-ylazepane-1-carboxamide is sourced from PubChem (CID 75420140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).