1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride

C21H29ClN4O — CID 174723371

IUPAC1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride
SMILESCCCCn1cc(C(=O)Nc2ccc(C3CC3NCC3CC3)cc2)cn1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-2-3-10-25-14-17(13-23-25)21(26)24-18-8-6-16(7-9-18)19-11-20(19)22-12-15-4-5-15;/h6-9,13-15,19-20,22H,2-5,10-12H2,1H3,(H,24,26);1H
InChIKeyZBKNMYGTHYWFMH-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.21
Rot. Bonds9

About 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride

1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 174723371) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride
PubChem CID174723371
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride
SMILESCCCCn1cc(C(=O)Nc2ccc(C3CC3NCC3CC3)cc2)cn1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-2-3-10-25-14-17(13-23-25)21(26)24-18-8-6-16(7-9-18)19-11-20(19)22-12-15-4-5-15;/h6-9,13-15,19-20,22H,2-5,10-12H2,1H3,(H,24,26);1H
InChIKeyZBKNMYGTHYWFMH-UHFFFAOYSA-N
XLogP4.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride (CID 174723371) is 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride is CCCCn1cc(C(=O)Nc2ccc(C3CC3NCC3CC3)cc2)cn1.Cl.
What is the InChIKey of 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is ZBKNMYGTHYWFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.ClH/c1-2-3-10-25-14-17(13-23-25)21(26)24-18-8-6-16(7-9-18)19-11-20(19)22-12-15-4-5-15;/h6-9,13-15,19-20,22H,2-5,10-12H2,1H3,(H,24,26);1H.
What are the key properties of 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride?
1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 174723371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).