5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine

C21H31ClN6 — CID 157061141

IUPAC5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine
SMILESCN1CCCN(C2CCN(C3=NN=C(N)C3)CC2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H31ClN6/c1-26-9-2-10-28(19(15-26)13-16-3-5-17(22)6-4-16)18-7-11-27(12-8-18)21-14-20(23)24-25-21/h3-6,18-19H,2,7-15H2,1H3,(H2,23,24)
InChIKeyTZBHGDCHPRGSDA-UHFFFAOYSA-N
MW402.97 g/mol
LogP2.43
Rot. Bonds3

About 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine

5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine (PubChem CID 157061141) has the molecular formula C21H31ClN6 and a molecular weight of 402.97 g/mol. Its IUPAC name is 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine
PubChem CID157061141
Molecular FormulaC21H31ClN6
Molecular Weight402.97 g/mol
Exact Mass402.23
IUPAC Name5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine
SMILESCN1CCCN(C2CCN(C3=NN=C(N)C3)CC2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H31ClN6/c1-26-9-2-10-28(19(15-26)13-16-3-5-17(22)6-4-16)18-7-11-27(12-8-18)21-14-20(23)24-25-21/h3-6,18-19H,2,7-15H2,1H3,(H2,23,24)
InChIKeyTZBHGDCHPRGSDA-UHFFFAOYSA-N
XLogP2.43
TPSA60.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
The IUPAC name of 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine (CID 157061141) is 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine.
What is the SMILES notation for 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
The canonical SMILES for 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine is CN1CCCN(C2CCN(C3=NN=C(N)C3)CC2)C(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
The InChIKey is TZBHGDCHPRGSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6/c1-26-9-2-10-28(19(15-26)13-16-3-5-17(22)6-4-16)18-7-11-27(12-8-18)21-14-20(23)24-25-21/h3-6,18-19H,2,7-15H2,1H3,(H2,23,24).
What are the key properties of 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine?
5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine has a molecular weight of 402.97 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(4-chlorophenyl)methyl]-4-methyl-1,4-diazepan-1-yl]piperidin-1-yl]-4H-pyrazol-3-amine is sourced from PubChem (CID 157061141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).