N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide

C21H17ClF2N4O — CID 176995984

IUPACN-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide
SMILESCc1c(F)ccc(F)c1-c1[nH]ncc1C(=O)N[C@@H](c1cccc(Cl)c1)[C@H](C)C#N
InChIInChI=1S/C21H17ClF2N4O/c1-11(9-25)19(13-4-3-5-14(22)8-13)27-21(29)15-10-26-28-20(15)18-12(2)16(23)6-7-17(18)24/h3-8,10-11,19H,1-2H3,(H,26,28)(H,27,29)/t11-,19-/m1/s1
InChIKeyGUDBPCSEQAUPSY-NSPYISDASA-N
MW414.84 g/mol
LogP4.95
Rot. Bonds5

About N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide

N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 176995984) has the molecular formula C21H17ClF2N4O and a molecular weight of 414.84 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide
PubChem CID176995984
Molecular FormulaC21H17ClF2N4O
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC NameN-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide
SMILESCc1c(F)ccc(F)c1-c1[nH]ncc1C(=O)N[C@@H](c1cccc(Cl)c1)[C@H](C)C#N
InChIInChI=1S/C21H17ClF2N4O/c1-11(9-25)19(13-4-3-5-14(22)8-13)27-21(29)15-10-26-28-20(15)18-12(2)16(23)6-7-17(18)24/h3-8,10-11,19H,1-2H3,(H,26,28)(H,27,29)/t11-,19-/m1/s1
InChIKeyGUDBPCSEQAUPSY-NSPYISDASA-N
XLogP4.95
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide (CID 176995984) is N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide is Cc1c(F)ccc(F)c1-c1[nH]ncc1C(=O)N[C@@H](c1cccc(Cl)c1)[C@H](C)C#N.
What is the InChIKey of N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is GUDBPCSEQAUPSY-NSPYISDASA-N. The full InChI is InChI=1S/C21H17ClF2N4O/c1-11(9-25)19(13-4-3-5-14(22)8-13)27-21(29)15-10-26-28-20(15)18-12(2)16(23)6-7-17(18)24/h3-8,10-11,19H,1-2H3,(H,26,28)(H,27,29)/t11-,19-/m1/s1.
What are the key properties of N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide?
N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 414.84 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 176995984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).