1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane

C22H33N5 — CID 31105427

IUPAC1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane
SMILESCC(C)N1CCCN(C2CCN(c3cccc(-c4ccn[nH]4)c3)CC2)CC1
InChIInChI=1S/C22H33N5/c1-18(2)25-11-4-12-26(16-15-25)20-8-13-27(14-9-20)21-6-3-5-19(17-21)22-7-10-23-24-22/h3,5-7,10,17-18,20H,4,8-9,11-16H2,1-2H3,(H,23,24)
InChIKeyYKHBOXPKXNEMHT-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.46
Rot. Bonds4

About 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane

1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane (PubChem CID 31105427) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane
PubChem CID31105427
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC Name1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane
SMILESCC(C)N1CCCN(C2CCN(c3cccc(-c4ccn[nH]4)c3)CC2)CC1
InChIInChI=1S/C22H33N5/c1-18(2)25-11-4-12-26(16-15-25)20-8-13-27(14-9-20)21-6-3-5-19(17-21)22-7-10-23-24-22/h3,5-7,10,17-18,20H,4,8-9,11-16H2,1-2H3,(H,23,24)
InChIKeyYKHBOXPKXNEMHT-UHFFFAOYSA-N
XLogP3.46
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]piperidine-3-carboxamide
CID 31073994
5-(3-pyrrolidin-1-ylphenyl)-1H-pyrazole
CID 141365895
4-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-1-[3-(1H-pyrazol-5-yl)phenyl]piperidine
CID 31016874
1-[3-[3-(1H-pyrazol-5-yl)phenyl]phenyl]piperazine
CID 31074314
4-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-pyrazol-5-amine
CID 68943222
1-[3-(azetidin-1-yl)phenyl]-4-propan-2-ylpiperazine
CID 170687978
1-[(3S)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 29150756
2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-indole
CID 140939131
4-(azetidin-1-yl)-1-phenylpiperidine
CID 174605037
4-(azetidin-1-yl)-1-propan-2-ylpiperidine
CID 21054794
2-[3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-1-yl]phenyl]-5-methyl-1,3,4-thiadiazole
CID 56855156
N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-4-[3-(1H-pyrazol-5-yl)phenoxy]pyrimidine-5-carboxamide
CID 69068599

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane (CID 31105427) is 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane is CC(C)N1CCCN(C2CCN(c3cccc(-c4ccn[nH]4)c3)CC2)CC1.
What is the InChIKey of 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane?
The InChIKey is YKHBOXPKXNEMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-18(2)25-11-4-12-26(16-15-25)20-8-13-27(14-9-20)21-6-3-5-19(17-21)22-7-10-23-24-22/h3,5-7,10,17-18,20H,4,8-9,11-16H2,1-2H3,(H,23,24).
What are the key properties of 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane?
1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane has a molecular weight of 367.54 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 31105427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).