1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

C17H27N5O2 — CID 134704915

IUPAC1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCN1CCC[C@H]1C(=O)N1CCCN(C(=O)CCc2cn[nH]c2)CC1
InChIInChI=1S/C17H27N5O2/c1-20-7-2-4-15(20)17(24)22-9-3-8-21(10-11-22)16(23)6-5-14-12-18-19-13-14/h12-13,15H,2-11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyDPLWWXUQCYGHTP-HNNXBMFYSA-N
MW333.44 g/mol
LogP0.50
Rot. Bonds4

About 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 134704915) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID134704915
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCN1CCC[C@H]1C(=O)N1CCCN(C(=O)CCc2cn[nH]c2)CC1
InChIInChI=1S/C17H27N5O2/c1-20-7-2-4-15(20)17(24)22-9-3-8-21(10-11-22)16(23)6-5-14-12-18-19-13-14/h12-13,15H,2-11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyDPLWWXUQCYGHTP-HNNXBMFYSA-N
XLogP0.50
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 118790095
1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
CID 131933931
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749
1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 134702337
1-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]pentan-1-one
CID 136579931
[(2S)-1-methylpyrrolidin-2-yl]-[4-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 155496109
azepan-1-yl-(1-methylpyrrolidin-2-yl)methanone
CID 110856335
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131916671
1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131929366
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434334
1-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434333
ethyl 4-(1-methylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 110854043

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (CID 134704915) is 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is CN1CCC[C@H]1C(=O)N1CCCN(C(=O)CCc2cn[nH]c2)CC1.
What is the InChIKey of 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is DPLWWXUQCYGHTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-20-7-2-4-15(20)17(24)22-9-3-8-21(10-11-22)16(23)6-5-14-12-18-19-13-14/h12-13,15H,2-11H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 333.44 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 134704915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).