N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

C24H31ClN6O — CID 90645542

IUPACN-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIInChI=1S/C24H31ClN6O/c1-24(2)10-8-19-20(13-24)28-29-22(19)23(32)27-18-14-26-31(15-18)21(9-11-30(3)4)16-6-5-7-17(25)12-16/h5-7,12,14-15,21H,8-11,13H2,1-4H3,(H,27,32)(H,28,29)/t21-/m0/s1
InChIKeyPGNRWZCKDIYZQF-NRFANRHFSA-N
MW455.01 g/mol
LogP4.57
Rot. Bonds7

About N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (PubChem CID 90645542) has the molecular formula C24H31ClN6O and a molecular weight of 455.01 g/mol. Its IUPAC name is N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
PubChem CID90645542
Molecular FormulaC24H31ClN6O
Molecular Weight455.01 g/mol
Exact Mass454.22
IUPAC NameN-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIInChI=1S/C24H31ClN6O/c1-24(2)10-8-19-20(13-24)28-29-22(19)23(32)27-18-14-26-31(15-18)21(9-11-30(3)4)16-6-5-7-17(25)12-16/h5-7,12,14-15,21H,8-11,13H2,1-4H3,(H,27,32)(H,28,29)/t21-/m0/s1
InChIKeyPGNRWZCKDIYZQF-NRFANRHFSA-N
XLogP4.57
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135449325
Gne-9822
CID 74983355
N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259491
N-{1-[(1r)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259555
N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71259641
N-(1-benzylpyrazol-4-yl)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 73293782
N-[1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 73294162
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-ethyl-N-methyl-1H-pyrrole-2-carboxamide
CID 135523935
N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-methyl-1H-pyrrole-2-carboxamide
CID 135523938
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((R)-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 135523941
N-((S)-Carbamoyl(phenyl)methyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135523947
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((S)-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 135523960

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (CID 90645542) is N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1.
What is the InChIKey of N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
The InChIKey is PGNRWZCKDIYZQF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31ClN6O/c1-24(2)10-8-19-20(13-24)28-29-22(19)23(32)27-18-14-26-31(15-18)21(9-11-30(3)4)16-6-5-7-17(25)12-16/h5-7,12,14-15,21H,8-11,13H2,1-4H3,(H,27,32)(H,28,29)/t21-/m0/s1.
What are the key properties of N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?
N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide has a molecular weight of 455.01 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S)-1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 90645542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).