N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride

C21H30Cl2N4O — CID 118304511

IUPACN-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCC(C)(C)n1cc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CC3)c2)cn1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-21(2,3)25-13-17(12-23-25)24-20(26)16-6-4-5-15(9-16)18-10-19(18)22-11-14-7-8-14;;/h4-6,9,12-14,18-19,22H,7-8,10-11H2,1-3H3,(H,24,26);2*1H/t18-,19+;;/m0../s1
InChIKeyXZGPGKGXPOYSQO-DPSPSOFVSA-N
MW425.40 g/mol
LogP4.59
Rot. Bonds6

About N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride

N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride (PubChem CID 118304511) has the molecular formula C21H30Cl2N4O and a molecular weight of 425.40 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
PubChem CID118304511
Molecular FormulaC21H30Cl2N4O
Molecular Weight425.40 g/mol
Exact Mass424.18
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCC(C)(C)n1cc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CC3)c2)cn1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-21(2,3)25-13-17(12-23-25)24-20(26)16-6-4-5-15(9-16)18-10-19(18)22-11-14-7-8-14;;/h4-6,9,12-14,18-19,22H,7-8,10-11H2,1-3H3,(H,24,26);2*1H/t18-,19+;;/m0../s1
InChIKeyXZGPGKGXPOYSQO-DPSPSOFVSA-N
XLogP4.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304229
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 118304398
[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305146
N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118305032
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020
4-tert-butyl-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 90214032
4-tert-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 90214029
4-benzamido-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 86729911
3-(2-aminocyclopropyl)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 118304860
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide
CID 90214000

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride (CID 118304511) is N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride is CC(C)(C)n1cc(NC(=O)c2cccc([C@@H]3C[C@H]3NCC3CC3)c2)cn1.Cl.Cl.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride?
The InChIKey is XZGPGKGXPOYSQO-DPSPSOFVSA-N. The full InChI is InChI=1S/C21H28N4O.2ClH/c1-21(2,3)25-13-17(12-23-25)24-20(26)16-6-4-5-15(9-16)18-10-19(18)22-11-14-7-8-14;;/h4-6,9,12-14,18-19,22H,7-8,10-11H2,1-3H3,(H,24,26);2*1H/t18-,19+;;/m0../s1.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride?
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride has a molecular weight of 425.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride is sourced from PubChem (CID 118304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).