[4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone

C22H34N4O2 — CID 138049108

IUPAC[4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESCc1c(C(=O)N2CCCC(C3CCN(C(=O)[C@H]4C[C@@H]4C)CC3)CC2)cnn1C
InChIInChI=1S/C22H34N4O2/c1-15-13-19(15)21(27)26-11-7-18(8-12-26)17-5-4-9-25(10-6-17)22(28)20-14-23-24(3)16(20)2/h14-15,17-19H,4-13H2,1-3H3/t15-,17?,19-/m0/s1
InChIKeyBGUQGXBDPFCCOV-ZRHIXDKOSA-N
MW386.54 g/mol
LogP2.87
Rot. Bonds3

About [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone

[4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (PubChem CID 138049108) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
PubChem CID138049108
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name[4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESCc1c(C(=O)N2CCCC(C3CCN(C(=O)[C@H]4C[C@@H]4C)CC3)CC2)cnn1C
InChIInChI=1S/C22H34N4O2/c1-15-13-19(15)21(27)26-11-7-18(8-12-26)17-5-4-9-25(10-6-17)22(28)20-14-23-24(3)16(20)2/h14-15,17-19H,4-13H2,1-3H3/t15-,17?,19-/m0/s1
InChIKeyBGUQGXBDPFCCOV-ZRHIXDKOSA-N
XLogP2.87
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloropiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 63390631
cyclopentyl-[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135112462
(3-bromopiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 80659902
(1,5-dimethylpyrazol-4-yl)-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818934
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 95357635
[3-(2-aminoethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 63767651
(4-amino-3,3-dimethylpiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 114267680
3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81042606
1-[4-(1,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 47136455
(5-amino-1-methylpyrazol-4-yl)-(4-propan-2-ylazepan-1-yl)methanone
CID 115330917
1-(1,5-dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
azetidin-1-yl-(2-methylcyclopropyl)methanone
CID 91990919

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The IUPAC name of [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (CID 138049108) is [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The canonical SMILES for [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is Cc1c(C(=O)N2CCCC(C3CCN(C(=O)[C@H]4C[C@@H]4C)CC3)CC2)cnn1C.
What is the InChIKey of [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The InChIKey is BGUQGXBDPFCCOV-ZRHIXDKOSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-15-13-19(15)21(27)26-11-7-18(8-12-26)17-5-4-9-25(10-6-17)22(28)20-14-23-24(3)16(20)2/h14-15,17-19H,4-13H2,1-3H3/t15-,17?,19-/m0/s1.
What are the key properties of [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
[4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone has a molecular weight of 386.54 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,5-dimethylpyrazole-4-carbonyl)azepan-4-yl]piperidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 138049108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).