N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C20H22ClN3OS — CID 60579990

IUPACN-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NC(c1ccc(Cl)cc1)c1ccsc1
InChIInChI=1S/C20H22ClN3OS/c1-13-18(14(2)24(3)23-13)8-9-19(25)22-20(16-10-11-26-12-16)15-4-6-17(21)7-5-15/h4-7,10-12,20H,8-9H2,1-3H3,(H,22,25)
InChIKeyBEWZUGZGZGNUBO-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.59
Rot. Bonds6

About N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 60579990) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID60579990
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC NameN-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)NC(c1ccc(Cl)cc1)c1ccsc1
InChIInChI=1S/C20H22ClN3OS/c1-13-18(14(2)24(3)23-13)8-9-19(25)22-20(16-10-11-26-12-16)15-4-6-17(21)7-5-15/h4-7,10-12,20H,8-9H2,1-3H3,(H,22,25)
InChIKeyBEWZUGZGZGNUBO-UHFFFAOYSA-N
XLogP4.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 60579990) is N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)NC(c1ccc(Cl)cc1)c1ccsc1.
What is the InChIKey of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is BEWZUGZGZGNUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-13-18(14(2)24(3)23-13)8-9-19(25)22-20(16-10-11-26-12-16)15-4-6-17(21)7-5-15/h4-7,10-12,20H,8-9H2,1-3H3,(H,22,25).
What are the key properties of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 387.94 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 60579990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).