1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one

C22H29FN4O — CID 50981127

IUPAC1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC1CCC(=O)N(CC2CC2)CC1
InChIInChI=1S/C22H29FN4O/c1-15-21(16(2)27(25-15)20-8-5-18(23)6-9-20)13-24-19-7-10-22(28)26(12-11-19)14-17-3-4-17/h5-6,8-9,17,19,24H,3-4,7,10-14H2,1-2H3
InChIKeyWUWWHAUANDCPLT-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.51
Rot. Bonds6

About 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one

1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one (PubChem CID 50981127) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
PubChem CID50981127
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNC1CCC(=O)N(CC2CC2)CC1
InChIInChI=1S/C22H29FN4O/c1-15-21(16(2)27(25-15)20-8-5-18(23)6-9-20)13-24-19-7-10-22(28)26(12-11-19)14-17-3-4-17/h5-6,8-9,17,19,24H,3-4,7,10-14H2,1-2H3
InChIKeyWUWWHAUANDCPLT-UHFFFAOYSA-N
XLogP3.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]oxan-3-amine
CID 124697837
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
CID 119623848
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
CID 56701607
N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylsulfonylpiperidin-4-amine
CID 154741660
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
(8aR)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 126438262
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline
CID 46951838
(5S)-5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(cyclopropylmethyl)azepan-2-one
CID 95196636
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47814711
N-[(3S)-1-cyclopropyl-2-oxopyrrolidin-3-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 97065533
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one (CID 50981127) is 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one is Cc1nn(-c2ccc(F)cc2)c(C)c1CNC1CCC(=O)N(CC2CC2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
The InChIKey is WUWWHAUANDCPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-15-21(16(2)27(25-15)20-8-5-18(23)6-9-20)13-24-19-7-10-22(28)26(12-11-19)14-17-3-4-17/h5-6,8-9,17,19,24H,3-4,7,10-14H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one?
1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one has a molecular weight of 384.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]azepan-2-one is sourced from PubChem (CID 50981127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).