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

C22H34Cl2N4O — CID 118304229

IUPACN-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCC(C)(C)CN[C@@H]1C[C@H]1c1cccc(C(=O)Nc2cnn(C(C)(C)C)c2)c1.Cl.Cl
InChIInChI=1S/C22H32N4O.2ClH/c1-21(2,3)14-23-19-11-18(19)15-8-7-9-16(10-15)20(27)25-17-12-24-26(13-17)22(4,5)6;;/h7-10,12-13,18-19,23H,11,14H2,1-6H3,(H,25,27);2*1H/t18-,19+;;/m0../s1
InChIKeyAWUNDTIUVBXSQI-DPSPSOFVSA-N
MW441.45 g/mol
LogP5.23
Rot. Bonds5

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

N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride (PubChem CID 118304229) has the molecular formula C22H34Cl2N4O and a molecular weight of 441.45 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride
PubChem CID118304229
Molecular FormulaC22H34Cl2N4O
Molecular Weight441.45 g/mol
Exact Mass440.21
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride
SMILESCC(C)(C)CN[C@@H]1C[C@H]1c1cccc(C(=O)Nc2cnn(C(C)(C)C)c2)c1.Cl.Cl
InChIInChI=1S/C22H32N4O.2ClH/c1-21(2,3)14-23-19-11-18(19)15-8-7-9-16(10-15)20(27)25-17-12-24-26(13-17)22(4,5)6;;/h7-10,12-13,18-19,23H,11,14H2,1-6H3,(H,25,27);2*1H/t18-,19+;;/m0../s1
InChIKeyAWUNDTIUVBXSQI-DPSPSOFVSA-N
XLogP5.23
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020
N-(3,3-difluorocyclobutyl)-3-[2-(2,2-dimethylpropylamino)cyclopropyl]benzamide
CID 118304719
N-(3,3-difluorocyclobutyl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide
CID 118304721
[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305146
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
CID 118304113
2-methyl-2-[4-[[3-[(3R)-oxolan-3-yl]benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 129470093
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
3-(2-aminocyclopropyl)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 118304860
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride (CID 118304229) is N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride is CC(C)(C)CN[C@@H]1C[C@H]1c1cccc(C(=O)Nc2cnn(C(C)(C)C)c2)c1.Cl.Cl.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride?
The InChIKey is AWUNDTIUVBXSQI-DPSPSOFVSA-N. The full InChI is InChI=1S/C22H32N4O.2ClH/c1-21(2,3)14-23-19-11-18(19)15-8-7-9-16(10-15)20(27)25-17-12-24-26(13-17)22(4,5)6;;/h7-10,12-13,18-19,23H,11,14H2,1-6H3,(H,25,27);2*1H/t18-,19+;;/m0../s1.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride?
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride has a molecular weight of 441.45 g/mol, XLogP of 5.23, 5 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-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride is sourced from PubChem (CID 118304229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).