3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride

C21H28Cl2N4O — CID 118304420

IUPAC3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnn(CC2CC2)c1)c1cccc(C2CC2NCC2CC2)c1
InChIInChI=1S/C21H26N4O.2ClH/c26-21(24-18-11-23-25(13-18)12-15-6-7-15)17-3-1-2-16(8-17)19-9-20(19)22-10-14-4-5-14;;/h1-3,8,11,13-15,19-20,22H,4-7,9-10,12H2,(H,24,26);2*1H
InChIKeyNLMMDYOTMIGWGB-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.24
Rot. Bonds8

About 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride

3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride (PubChem CID 118304420) has the molecular formula C21H28Cl2N4O and a molecular weight of 423.39 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
PubChem CID118304420
Molecular FormulaC21H28Cl2N4O
Molecular Weight423.39 g/mol
Exact Mass422.16
IUPAC Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnn(CC2CC2)c1)c1cccc(C2CC2NCC2CC2)c1
InChIInChI=1S/C21H26N4O.2ClH/c26-21(24-18-11-23-25(13-18)12-15-6-7-15)17-3-1-2-16(8-17)19-9-20(19)22-10-14-4-5-14;;/h1-3,8,11,13-15,19-20,22H,4-7,9-10,12H2,(H,24,26);2*1H
InChIKeyNLMMDYOTMIGWGB-UHFFFAOYSA-N
XLogP4.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305146
3-(2-aminocyclopropyl)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 118304860
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
CID 118304113
cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118304410
4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 118304398
N-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 95749448
N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118305032
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304229
1-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]pyrazole-4-carboxamide;hydrochloride
CID 174723371
[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 118304880

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride?
The IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride (CID 118304420) is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride.
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride is Cl.Cl.O=C(Nc1cnn(CC2CC2)c1)c1cccc(C2CC2NCC2CC2)c1.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride?
The InChIKey is NLMMDYOTMIGWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.2ClH/c26-21(24-18-11-23-25(13-18)12-15-6-7-15)17-3-1-2-16(8-17)19-9-20(19)22-10-14-4-5-14;;/h1-3,8,11,13-15,19-20,22H,4-7,9-10,12H2,(H,24,26);2*1H.
What are the key properties of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride?
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride has a molecular weight of 423.39 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride is sourced from PubChem (CID 118304420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).