1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride

C22H30ClFN4O — CID 119623848

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C22H29FN4O.ClH/c1-15-21(16(2)27(25-15)20-7-5-18(23)6-8-20)13-22(28)26-11-9-19(10-12-26)24-14-17-3-4-17;/h5-8,17,19,24H,3-4,9-14H2,1-2H3;1H
InChIKeyUACVBDYUCGNFHQ-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.58
Rot. Bonds6

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride (PubChem CID 119623848) has the molecular formula C22H30ClFN4O and a molecular weight of 420.96 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
PubChem CID119623848
Molecular FormulaC22H30ClFN4O
Molecular Weight420.96 g/mol
Exact Mass420.21
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C22H29FN4O.ClH/c1-15-21(16(2)27(25-15)20-7-5-18(23)6-8-20)13-22(28)26-11-9-19(10-12-26)24-14-17-3-4-17;/h5-8,17,19,24H,3-4,9-14H2,1-2H3;1H
InChIKeyUACVBDYUCGNFHQ-UHFFFAOYSA-N
XLogP3.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 124589896
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119650670

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride (CID 119623848) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCC(NCC2CC2)CC1.Cl.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
The InChIKey is UACVBDYUCGNFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.ClH/c1-15-21(16(2)27(25-15)20-7-5-18(23)6-8-20)13-22(28)26-11-9-19(10-12-26)24-14-17-3-4-17;/h5-8,17,19,24H,3-4,9-14H2,1-2H3;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 119623848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).