[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone

C14H22N4O — CID 95750139

IUPAC[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C14H22N4O/c1-16-13(5-6-15-16)14(19)18-8-2-7-17(9-10-18)11-12-3-4-12/h5-6,12H,2-4,7-11H2,1H3
InChIKeyAVLYWAMCIGCHRQ-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.98
Rot. Bonds3

About [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 95750139) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID95750139
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C14H22N4O/c1-16-13(5-6-15-16)14(19)18-8-2-7-17(9-10-18)11-12-3-4-12/h5-6,12H,2-4,7-11H2,1H3
InChIKeyAVLYWAMCIGCHRQ-UHFFFAOYSA-N
XLogP0.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 91945394
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
N-cyclohexyl-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 138380460
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 61297196
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone;hydrochloride
CID 119379296
[4-[2-(diethylamino)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 131928604
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
[4-(dibenzofuran-4-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138387348
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 95750159

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 95750139) is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCCN(CC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is AVLYWAMCIGCHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-16-13(5-6-15-16)14(19)18-8-2-7-17(9-10-18)11-12-3-4-12/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 95750139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).