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

C17H29N5O — CID 75375373

IUPACN-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCC(N2CCCC2)C1)c1cnn(C)c1
InChIInChI=1S/C17H29N5O/c1-14(15-11-18-20(2)12-15)19-17(23)22-10-4-3-7-16(13-22)21-8-5-6-9-21/h11-12,14,16H,3-10,13H2,1-2H3,(H,19,23)
InChIKeyVVEJWMOJTHTPSY-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.14
Rot. Bonds3

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

N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide (PubChem CID 75375373) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
PubChem CID75375373
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCC(N2CCCC2)C1)c1cnn(C)c1
InChIInChI=1S/C17H29N5O/c1-14(15-11-18-20(2)12-15)19-17(23)22-10-4-3-7-16(13-22)21-8-5-6-9-21/h11-12,14,16H,3-10,13H2,1-2H3,(H,19,23)
InChIKeyVVEJWMOJTHTPSY-UHFFFAOYSA-N
XLogP2.14
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-methylpropyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 97080755
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
N-[(1S)-1-phenylethyl]-3-piperidin-1-ylazetidine-1-carboxamide
CID 122568655
(2S)-2-(hydroxymethyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 111507028
(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 129423824
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71868113
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
N-[1-(oxolan-2-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
CID 75370112
1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122091756
2-(furan-2-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]azepane-1-carboxamide
CID 71868116
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide (CID 75375373) is N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide is CC(NC(=O)N1CCCCC(N2CCCC2)C1)c1cnn(C)c1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
The InChIKey is VVEJWMOJTHTPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-14(15-11-18-20(2)12-15)19-17(23)22-10-4-3-7-16(13-22)21-8-5-6-9-21/h11-12,14,16H,3-10,13H2,1-2H3,(H,19,23).
What are the key properties of N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide?
N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide is sourced from PubChem (CID 75375373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).