2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid

C19H21N5O3S — CID 51035421

IUPAC2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C19H21N5O3S/c1-19(2,3)14-11-15(21-17(27)22-18-20-8-9-28-18)24(23-14)13-6-4-12(5-7-13)10-16(25)26/h4-9,11H,10H2,1-3H3,(H,25,26)(H2,20,21,22,27)
InChIKeyRBPOVRMRESQJOZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.90
Rot. Bonds5

About 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid

2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid (PubChem CID 51035421) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid
PubChem CID51035421
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C19H21N5O3S/c1-19(2,3)14-11-15(21-17(27)22-18-20-8-9-28-18)24(23-14)13-6-4-12(5-7-13)10-16(25)26/h4-9,11H,10H2,1-3H3,(H,25,26)(H2,20,21,22,27)
InChIKeyRBPOVRMRESQJOZ-UHFFFAOYSA-N
XLogP3.90
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid (CID 51035421) is 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid is CC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid?
The InChIKey is RBPOVRMRESQJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-19(2,3)14-11-15(21-17(27)22-18-20-8-9-28-18)24(23-14)13-6-4-12(5-7-13)10-16(25)26/h4-9,11H,10H2,1-3H3,(H,25,26)(H2,20,21,22,27).
What are the key properties of 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid?
2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid has a molecular weight of 399.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 51035421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).