N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

C19H22FN5OS — CID 78881294

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)NCCSCc2ccccc2F)[nH]n1
InChIInChI=1S/C19H22FN5OS/c1-12-18(13(2)25(3)24-12)16-10-17(23-22-16)19(26)21-8-9-27-11-14-6-4-5-7-15(14)20/h4-7,10H,8-9,11H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyKYRBCMKPZWYPHA-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.23
Rot. Bonds7

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 78881294) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
PubChem CID78881294
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)NCCSCc2ccccc2F)[nH]n1
InChIInChI=1S/C19H22FN5OS/c1-12-18(13(2)25(3)24-12)16-10-17(23-22-16)19(26)21-8-9-27-11-14-6-4-5-7-15(14)20/h4-7,10H,8-9,11H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyKYRBCMKPZWYPHA-UHFFFAOYSA-N
XLogP3.23
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyphenyl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 16673124
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46673381
N-(2-naphthalen-2-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880294
N-[2-(2,6-dimethylphenoxy)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78879203
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78879466
N-[2-(cycloheptylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119621412
N-[(4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880688
N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880476
N-[(1-phenylcyclopropyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880151
N-[2-(4-methoxyphenoxy)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78881598
propan-2-yl 3-[[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carbonyl]amino]propanoate
CID 78881579
N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 119394475

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (CID 78881294) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is Cc1nn(C)c(C)c1-c1cc(C(=O)NCCSCc2ccccc2F)[nH]n1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is KYRBCMKPZWYPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-12-18(13(2)25(3)24-12)16-10-17(23-22-16)19(26)21-8-9-27-11-14-6-4-5-7-15(14)20/h4-7,10H,8-9,11H2,1-3H3,(H,21,26)(H,22,23).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 78881294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).