3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

C21H21N5O2S — CID 134328522

IUPAC3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc(NC(=O)C3CC3)s2)c1
InChIInChI=1S/C21H21N5O2S/c1-12-2-3-14(20(28)24-16-6-7-16)8-17(12)15-9-23-26(11-15)18-10-22-21(29-18)25-19(27)13-4-5-13/h2-3,8-11,13,16H,4-7H2,1H3,(H,24,28)(H,22,25,27)
InChIKeyKGLJZGIOMFZTKD-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.54
Rot. Bonds6

About 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 134328522) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID134328522
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc(NC(=O)C3CC3)s2)c1
InChIInChI=1S/C21H21N5O2S/c1-12-2-3-14(20(28)24-16-6-7-16)8-17(12)15-9-23-26(11-15)18-10-22-21(29-18)25-19(27)13-4-5-13/h2-3,8-11,13,16H,4-7H2,1H3,(H,24,28)(H,22,25,27)
InChIKeyKGLJZGIOMFZTKD-UHFFFAOYSA-N
XLogP3.54
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (CID 134328522) is 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc(NC(=O)C3CC3)s2)c1.
What is the InChIKey of 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is KGLJZGIOMFZTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-12-2-3-14(20(28)24-16-6-7-16)8-17(12)15-9-23-26(11-15)18-10-22-21(29-18)25-19(27)13-4-5-13/h2-3,8-11,13,16H,4-7H2,1H3,(H,24,28)(H,22,25,27).
What are the key properties of 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 407.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 134328522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).