1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide

C22H16ClN5OS — CID 176859448

IUPAC1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESCC#Cc1cccc(-c2csc(NC(=O)c3cnn(Cc4ccccc4)c3Cl)n2)n1
InChIInChI=1S/C22H16ClN5OS/c1-2-7-16-10-6-11-18(25-16)19-14-30-22(26-19)27-21(29)17-12-24-28(20(17)23)13-15-8-4-3-5-9-15/h3-6,8-12,14H,13H2,1H3,(H,26,27,29)
InChIKeyMSZPPDOTERVAIO-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.73
Rot. Bonds5

About 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide

1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide (PubChem CID 176859448) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
PubChem CID176859448
Molecular FormulaC22H16ClN5OS
Molecular Weight433.92 g/mol
Exact Mass433.08
IUPAC Name1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
SMILESCC#Cc1cccc(-c2csc(NC(=O)c3cnn(Cc4ccccc4)c3Cl)n2)n1
InChIInChI=1S/C22H16ClN5OS/c1-2-7-16-10-6-11-18(25-16)19-14-30-22(26-19)27-21(29)17-12-24-28(20(17)23)13-15-8-4-3-5-9-15/h3-6,8-12,14H,13H2,1H3,(H,26,27,29)
InChIKeyMSZPPDOTERVAIO-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-chloro-N-[4-(4,6-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 176859819
1-benzyl-5-chloro-N-[4-(1,7-naphthyridin-2-yl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 176859066
1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 176858961
N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide
CID 176859622
1-benzyl-5-chloro-N-[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-3-methylpyrazole-4-carboxamide
CID 176858676
N-[4-[2-(naphthalene-1-carbonylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5066416
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
1-benzyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-6-oxopyridazine-3-carboxamide
CID 16549936
1-[(4-methoxyphenyl)methyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 176859767
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
CID 2451829
5-ethyl-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-1-phenylpyrazole-4-carboxamide
CID 55722893
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide (CID 176859448) is 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide is CC#Cc1cccc(-c2csc(NC(=O)c3cnn(Cc4ccccc4)c3Cl)n2)n1.
What is the InChIKey of 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
The InChIKey is MSZPPDOTERVAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS/c1-2-7-16-10-6-11-18(25-16)19-14-30-22(26-19)27-21(29)17-12-24-28(20(17)23)13-15-8-4-3-5-9-15/h3-6,8-12,14H,13H2,1H3,(H,26,27,29).
What are the key properties of 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 176859448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).