N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride

C19H31ClN6O — CID 119621412

IUPACN-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)NCCNC2CCCCCC2)[nH]n1.Cl
InChIInChI=1S/C19H30N6O.ClH/c1-13-18(14(2)25(3)24-13)16-12-17(23-22-16)19(26)21-11-10-20-15-8-6-4-5-7-9-15;/h12,15,20H,4-11H2,1-3H3,(H,21,26)(H,22,23);1H
InChIKeyLSLVTGWIALNMBG-UHFFFAOYSA-N
MW394.95 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride (PubChem CID 119621412) has the molecular formula C19H31ClN6O and a molecular weight of 394.95 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride
PubChem CID119621412
Molecular FormulaC19H31ClN6O
Molecular Weight394.95 g/mol
Exact Mass394.22
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)NCCNC2CCCCCC2)[nH]n1.Cl
InChIInChI=1S/C19H30N6O.ClH/c1-13-18(14(2)25(3)24-13)16-12-17(23-22-16)19(26)21-11-10-20-15-8-6-4-5-7-9-15;/h12,15,20H,4-11H2,1-3H3,(H,21,26)(H,22,23);1H
InChIKeyLSLVTGWIALNMBG-UHFFFAOYSA-N
XLogP2.89
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride (CID 119621412) is N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride is Cc1nn(C)c(C)c1-c1cc(C(=O)NCCNC2CCCCCC2)[nH]n1.Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride?
The InChIKey is LSLVTGWIALNMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.ClH/c1-13-18(14(2)25(3)24-13)16-12-17(23-22-16)19(26)21-11-10-20-15-8-6-4-5-7-9-15;/h12,15,20H,4-11H2,1-3H3,(H,21,26)(H,22,23);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119621412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).