3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide

C21H25ClN6O2 — CID 89471174

IUPAC3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
SMILESCC1(N[C@H]2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)COC1
InChIInChI=1S/C21H25ClN6O2/c1-21(11-30-12-21)26-16-6-7-18(13(8-16)9-23)28-10-17(19(24)29)20(27-28)25-15-4-2-14(22)3-5-15/h2-5,10,13,16,18,26H,6-8,11-12H2,1H3,(H2,24,29)(H,25,27)/t13-,16+,18?/m1/s1
InChIKeyPHGFWOHCBLUFKA-YDXVHPOTSA-N
MW428.92 g/mol
LogP2.99
Rot. Bonds6

About 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471174) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
PubChem CID89471174
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
SMILESCC1(N[C@H]2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)COC1
InChIInChI=1S/C21H25ClN6O2/c1-21(11-30-12-21)26-16-6-7-18(13(8-16)9-23)28-10-17(19(24)29)20(27-28)25-15-4-2-14(22)3-5-15/h2-5,10,13,16,18,26H,6-8,11-12H2,1H3,(H2,24,29)(H,25,27)/t13-,16+,18?/m1/s1
InChIKeyPHGFWOHCBLUFKA-YDXVHPOTSA-N
XLogP2.99
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide (CID 89471174) is 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide is CC1(N[C@H]2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)COC1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is PHGFWOHCBLUFKA-YDXVHPOTSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-21(11-30-12-21)26-16-6-7-18(13(8-16)9-23)28-10-17(19(24)29)20(27-28)25-15-4-2-14(22)3-5-15/h2-5,10,13,16,18,26H,6-8,11-12H2,1H3,(H2,24,29)(H,25,27)/t13-,16+,18?/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).