5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile

C21H18ClN5OS — CID 102557392

IUPAC5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(=O)N3CCSCC3c3ccc(Cl)cc3)cc2)c1N
InChIInChI=1S/C21H18ClN5OS/c22-17-5-1-14(2-6-17)19-13-29-10-9-26(19)21(28)15-3-7-18(8-4-15)27-20(24)16(11-23)12-25-27/h1-8,12,19H,9-10,13,24H2
InChIKeyMYKGEFDJDYICGZ-UHFFFAOYSA-N
MW423.93 g/mol
LogP3.91
Rot. Bonds3

About 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile

5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile (PubChem CID 102557392) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile
PubChem CID102557392
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(=O)N3CCSCC3c3ccc(Cl)cc3)cc2)c1N
InChIInChI=1S/C21H18ClN5OS/c22-17-5-1-14(2-6-17)19-13-29-10-9-26(19)21(28)15-3-7-18(8-4-15)27-20(24)16(11-23)12-25-27/h1-8,12,19H,9-10,13,24H2
InChIKeyMYKGEFDJDYICGZ-UHFFFAOYSA-N
XLogP3.91
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 2451195
4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-N-ethylbenzenesulfonamide
CID 86962238
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-(4-chlorophenyl)thiomorpholin-4-yl]methanone
CID 120634300
[3-(4-chlorophenyl)thiomorpholin-4-yl]-piperidin-4-ylmethanone
CID 119329037
3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95770521
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
7-amino-1-[3-(4-chlorophenyl)thiomorpholin-4-yl]heptan-1-one;hydrochloride
CID 119793251
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
CID 2448280
4-(5-amino-4-cyanopyrazol-1-yl)-N-(1-azabicyclo[3.2.1]octan-5-yl)benzamide
CID 167977948
1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile
CID 2822903
(6-methylsulfonyl-3-pyridinyl)-(3-phenylthiomorpholin-4-yl)methanone
CID 167751744
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile (CID 102557392) is 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(C(=O)N3CCSCC3c3ccc(Cl)cc3)cc2)c1N.
What is the InChIKey of 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile?
The InChIKey is MYKGEFDJDYICGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c22-17-5-1-14(2-6-17)19-13-29-10-9-26(19)21(28)15-3-7-18(8-4-15)27-20(24)16(11-23)12-25-27/h1-8,12,19H,9-10,13,24H2.
What are the key properties of 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile?
5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile has a molecular weight of 423.93 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 102557392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).