4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide

C17H27N5O2 — CID 86802773

IUPAC4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(CNC(=O)N1CCCN(C(=O)C2CC2)CC1)Cn1cccn1
InChIInChI=1S/C17H27N5O2/c1-14(13-22-9-2-6-19-22)12-18-17(24)21-8-3-7-20(10-11-21)16(23)15-4-5-15/h2,6,9,14-15H,3-5,7-8,10-13H2,1H3,(H,18,24)
InChIKeyBHODLGOQRZYUAR-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.17
Rot. Bonds5

About 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide

4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 86802773) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID86802773
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(CNC(=O)N1CCCN(C(=O)C2CC2)CC1)Cn1cccn1
InChIInChI=1S/C17H27N5O2/c1-14(13-22-9-2-6-19-22)12-18-17(24)21-8-3-7-20(10-11-21)16(23)15-4-5-15/h2,6,9,14-15H,3-5,7-8,10-13H2,1H3,(H,18,24)
InChIKeyBHODLGOQRZYUAR-UHFFFAOYSA-N
XLogP1.17
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-hydroxyethyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)piperidine-1-carboxamide
CID 111438395
(3R)-3-anilino-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]piperidine-1-carboxamide
CID 97228827
N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129379800
N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 129379799
4-[3-hydroxypropyl(methyl)amino]-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]piperidine-1-carboxamide
CID 97317829
(3R)-1-[(2S)-2-methylbutanoyl]-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]piperidine-3-carboxamide
CID 98756044
N-[(2R)-1-pyrazol-1-ylpropan-2-yl]azetidine-1-carboxamide
CID 94031085
4-[(3-methylphenyl)methyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide
CID 60569660
5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97005865
4-(cyclopropanecarbonyl)-N-[2-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-1-carboxamide
CID 91661725
(5S)-5-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-1,4-thiazepane-4-carboxamide
CID 99833778
(2R)-2-(1-ethylpyrazol-4-yl)-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]morpholine-4-carboxamide
CID 99833787

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide (CID 86802773) is 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide is CC(CNC(=O)N1CCCN(C(=O)C2CC2)CC1)Cn1cccn1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is BHODLGOQRZYUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-14(13-22-9-2-6-19-22)12-18-17(24)21-8-3-7-20(10-11-21)16(23)15-4-5-15/h2,6,9,14-15H,3-5,7-8,10-13H2,1H3,(H,18,24).
What are the key properties of 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide?
4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86802773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).