N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C25H30N6O2 — CID 156779387

IUPACN-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C25H30N6O2/c1-14-21(15(2)30-29-14)16-8-10-19(11-9-16)27-25(33)23(22(17-4-5-17)18-6-7-18)28-24(32)20-12-13-26-31(20)3/h8-13,17-18,22-23H,4-7H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)/t23-/m0/s1
InChIKeyZXLAIEUCZURQLM-QHCPKHFHSA-N
MW446.56 g/mol
LogP3.60
Rot. Bonds8

About N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779387) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID156779387
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C25H30N6O2/c1-14-21(15(2)30-29-14)16-8-10-19(11-9-16)27-25(33)23(22(17-4-5-17)18-6-7-18)28-24(32)20-12-13-26-31(20)3/h8-13,17-18,22-23H,4-7H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)/t23-/m0/s1
InChIKeyZXLAIEUCZURQLM-QHCPKHFHSA-N
XLogP3.60
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 156779387) is N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(C2CC2)C2CC2)cc1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is ZXLAIEUCZURQLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-14-21(15(2)30-29-14)16-8-10-19(11-9-16)27-25(33)23(22(17-4-5-17)18-6-7-18)28-24(32)20-12-13-26-31(20)3/h8-13,17-18,22-23H,4-7H2,1-3H3,(H,27,33)(H,28,32)(H,29,30)/t23-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).