1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

C19H20FN5OS — CID 72879885

IUPAC1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
SMILESCc1nc2c(s1)CCCC2NC(=O)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C19H20FN5OS/c1-12-22-18-16(7-4-8-17(18)27-12)24-19(26)23-14-9-21-25(11-14)10-13-5-2-3-6-15(13)20/h2-3,5-6,9,11,16H,4,7-8,10H2,1H3,(H2,23,24,26)
InChIKeyIACNNOSYWUPKJK-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.03
Rot. Bonds4

About 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea (PubChem CID 72879885) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
PubChem CID72879885
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
SMILESCc1nc2c(s1)CCCC2NC(=O)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C19H20FN5OS/c1-12-22-18-16(7-4-8-17(18)27-12)24-19(26)23-14-9-21-25(11-14)10-13-5-2-3-6-15(13)20/h2-3,5-6,9,11,16H,4,7-8,10H2,1H3,(H2,23,24,26)
InChIKeyIACNNOSYWUPKJK-UHFFFAOYSA-N
XLogP4.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19533688
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19399960
cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390862
(3S)-3-cyano-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]piperidine-1-carboxamide
CID 126449376
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 17378592
1-(2,5-dimethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 40715877
1-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 97436288
1-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]urea
CID 35592061
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539828
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823313

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea (CID 72879885) is 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea is Cc1nc2c(s1)CCCC2NC(=O)Nc1cnn(Cc2ccccc2F)c1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The InChIKey is IACNNOSYWUPKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c1-12-22-18-16(7-4-8-17(18)27-12)24-19(26)23-14-9-21-25(11-14)10-13-5-2-3-6-15(13)20/h2-3,5-6,9,11,16H,4,7-8,10H2,1H3,(H2,23,24,26).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea has a molecular weight of 385.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea is sourced from PubChem (CID 72879885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).