1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine

C19H23N3S — CID 119109846

IUPAC1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCCCCc1ccc(C(NCc2ccn[nH]2)c2cccs2)cc1
InChIInChI=1S/C19H23N3S/c1-2-3-5-15-7-9-16(10-8-15)19(18-6-4-13-23-18)20-14-17-11-12-21-22-17/h4,6-13,19-20H,2-3,5,14H2,1H3,(H,21,22)
InChIKeyQDHBZQKKBHQTPX-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.69
Rot. Bonds8

About 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine

1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine (PubChem CID 119109846) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine
PubChem CID119109846
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESCCCCc1ccc(C(NCc2ccn[nH]2)c2cccs2)cc1
InChIInChI=1S/C19H23N3S/c1-2-3-5-15-7-9-16(10-8-15)19(18-6-4-13-23-18)20-14-17-11-12-21-22-17/h4,6-13,19-20H,2-3,5,14H2,1H3,(H,21,22)
InChIKeyQDHBZQKKBHQTPX-UHFFFAOYSA-N
XLogP4.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-propylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43393768
1-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 51083728
(4-butylphenyl)-thiophen-2-ylmethanamine
CID 4962878
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8993579
4-(acetamidomethyl)-N-[(4-butylphenyl)-thiophen-2-ylmethyl]benzamide
CID 46655862
N-[(4-butylphenyl)-pyridin-4-ylmethyl]ethanamine
CID 43491200
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8993493
2-[[(R)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8993496
4-butyl-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 43769722
N-[(4-butylphenyl)-thiophen-2-ylmethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 42930319
4-butyl-N-(1-thiophen-2-ylpentyl)aniline
CID 89492358
N-[(4-methylphenyl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43224410

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine?
The IUPAC name of 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine (CID 119109846) is 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine is CCCCc1ccc(C(NCc2ccn[nH]2)c2cccs2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine?
The InChIKey is QDHBZQKKBHQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-2-3-5-15-7-9-16(10-8-15)19(18-6-4-13-23-18)20-14-17-11-12-21-22-17/h4,6-13,19-20H,2-3,5,14H2,1H3,(H,21,22).
What are the key properties of 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine?
1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine has a molecular weight of 325.48 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-N-(1H-pyrazol-5-ylmethyl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 119109846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).