3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide

C23H29ClN6O — CID 89471175

IUPAC3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCC(C)(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C23H29ClN6O/c1-23(2,15-3-4-15)28-18-9-10-20(14(11-18)12-25)30-13-19(21(26)31)22(29-30)27-17-7-5-16(24)6-8-17/h5-8,13-15,18,20,28H,3-4,9-11H2,1-2H3,(H2,26,31)(H,27,29)/t14-,18?,20?/m1/s1
InChIKeyWBOVNHRYWDYHMY-FHTBDLFWSA-N
MW440.98 g/mol
LogP4.39
Rot. Bonds7

About 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471175) has the molecular formula C23H29ClN6O and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89471175
Molecular FormulaC23H29ClN6O
Molecular Weight440.98 g/mol
Exact Mass440.21
IUPAC Name3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCC(C)(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C23H29ClN6O/c1-23(2,15-3-4-15)28-18-9-10-20(14(11-18)12-25)30-13-19(21(26)31)22(29-30)27-17-7-5-16(24)6-8-17/h5-8,13-15,18,20,28H,3-4,9-11H2,1-2H3,(H2,26,31)(H,27,29)/t14-,18?,20?/m1/s1
InChIKeyWBOVNHRYWDYHMY-FHTBDLFWSA-N
XLogP4.39
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide (CID 89471175) is 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide is CC(C)(NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is WBOVNHRYWDYHMY-FHTBDLFWSA-N. The full InChI is InChI=1S/C23H29ClN6O/c1-23(2,15-3-4-15)28-18-9-10-20(14(11-18)12-25)30-13-19(21(26)31)22(29-30)27-17-7-5-16(24)6-8-17/h5-8,13-15,18,20,28H,3-4,9-11H2,1-2H3,(H2,26,31)(H,27,29)/t14-,18?,20?/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 440.98 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(2S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).