3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine

C19H25ClFN3S — CID 70665996

IUPAC3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine
SMILESC=C(Nc1cc(C(C)(C)C)nn1C)C(C)(C)Sc1ccc(Cl)cc1F
InChIInChI=1S/C19H25ClFN3S/c1-12(22-17-11-16(18(2,3)4)23-24(17)7)19(5,6)25-15-9-8-13(20)10-14(15)21/h8-11,22H,1H2,2-7H3
InChIKeyROWPWEFHWQIOSQ-UHFFFAOYSA-N
MW381.95 g/mol
LogP6.01
Rot. Bonds5

About 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine

3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine (PubChem CID 70665996) has the molecular formula C19H25ClFN3S and a molecular weight of 381.95 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine
PubChem CID70665996
Molecular FormulaC19H25ClFN3S
Molecular Weight381.95 g/mol
Exact Mass381.14
IUPAC Name3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine
SMILESC=C(Nc1cc(C(C)(C)C)nn1C)C(C)(C)Sc1ccc(Cl)cc1F
InChIInChI=1S/C19H25ClFN3S/c1-12(22-17-11-16(18(2,3)4)23-24(17)7)19(5,6)25-15-9-8-13(20)10-14(15)21/h8-11,22H,1H2,2-7H3
InChIKeyROWPWEFHWQIOSQ-UHFFFAOYSA-N
XLogP6.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.95
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3-fluoro-4-methylphenyl)sulfanyl-2-methylpropanamide
CID 143618482
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide
CID 166406116
N-(3-tert-butyl-1-methylpyrazol-5-yl)-3,5-dichlorobenzenesulfonamide
CID 25047609
3-tert-butyl-1-methyl-N-(2,3,4-trifluorophenyl)pyrazole-5-carboxamide
CID 87023647
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2-chlorophenyl)acetamide
CID 60594734
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 24856071
N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-chloro-4-methylbenzenesulfonamide
CID 3601933
N-[3-(7H-benzo[7]annulen-4-yl)prop-1-en-2-yl]-3-tert-butyl-1-methylpyrazol-5-amine;ethane
CID 143052978
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(2-methoxyphenyl)urea
CID 2811926
3-tert-butyl-N-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 10807033
(2R)-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-2-chloro-2-phenyl-N-propan-2-ylacetamide
CID 1060774

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine (CID 70665996) is 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine is C=C(Nc1cc(C(C)(C)C)nn1C)C(C)(C)Sc1ccc(Cl)cc1F.
What is the InChIKey of 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine?
The InChIKey is ROWPWEFHWQIOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3S/c1-12(22-17-11-16(18(2,3)4)23-24(17)7)19(5,6)25-15-9-8-13(20)10-14(15)21/h8-11,22H,1H2,2-7H3.
What are the key properties of 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine?
3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine has a molecular weight of 381.95 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-(4-chloro-2-fluorophenyl)sulfanyl-3-methylbut-1-en-2-yl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 70665996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).