1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide

C21H29N3OS — CID 55739359

IUPAC1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1
InChIInChI=1S/C21H29N3OS/c1-15-5-7-16(8-6-15)14-26-12-11-22-20(25)19-13-18(17-9-10-17)23-24(19)21(2,3)4/h5-8,13,17H,9-12,14H2,1-4H3,(H,22,25)
InChIKeyQLKIGQRPCUGMHY-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.49
Rot. Bonds7

About 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide

1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide (PubChem CID 55739359) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide
PubChem CID55739359
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1
InChIInChI=1S/C21H29N3OS/c1-15-5-7-16(8-6-15)14-26-12-11-22-20(25)19-13-18(17-9-10-17)23-24(19)21(2,3)4/h5-8,13,17H,9-12,14H2,1-4H3,(H,22,25)
InChIKeyQLKIGQRPCUGMHY-UHFFFAOYSA-N
XLogP4.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-cyclopropyl-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-5-carboxamide
CID 47039503
1-tert-butyl-3-cyclopropyl-N-[2-(N-ethyl-3-methylanilino)ethyl]pyrazole-5-carboxamide
CID 47039077
1-tert-butyl-3-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 46491652
1-tert-butyl-3-cyclopropyl-N-[2-(N-ethyl-2-methylanilino)ethyl]pyrazole-5-carboxamide
CID 47041497
N-(3-bromo-4-methylphenyl)-1-tert-butyl-3-cyclopropylpyrazole-5-carboxamide
CID 55738642
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
CID 27708220
3-cyclopropyl-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9292766
1-tert-butyl-3-cyclopropyl-N-[(2-propan-2-yloxyphenyl)methyl]pyrazole-5-carboxamide
CID 55908630
N-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-cyclopropyl-N-methylpyrazole-5-carboxamide
CID 55739101
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
1-tert-butyl-3-cyclopropyl-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 94237843

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide?
The IUPAC name of 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide (CID 55739359) is 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide is Cc1ccc(CSCCNC(=O)c2cc(C3CC3)nn2C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide?
The InChIKey is QLKIGQRPCUGMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-15-5-7-16(8-6-15)14-26-12-11-22-20(25)19-13-18(17-9-10-17)23-24(19)21(2,3)4/h5-8,13,17H,9-12,14H2,1-4H3,(H,22,25).
What are the key properties of 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide?
1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide has a molecular weight of 371.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclopropyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 55739359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).