1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H27F3N4O3 — CID 126665542

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccc(O)cc3)c2)c1
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)26-15-25(36(35-26)23-6-1-3-19(13-23)16-33)28(38)34-22-5-2-4-21(14-22)27(39-17-18-7-8-18)20-9-11-24(37)12-10-20/h1-6,9-15,18,27,37H,7-8,16-17,33H2,(H,34,38)
InChIKeyWIBHWKLQWUWRRF-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.82
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665542) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665542
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccc(O)cc3)c2)c1
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)26-15-25(36(35-26)23-6-1-3-19(13-23)16-33)28(38)34-22-5-2-4-21(14-22)27(39-17-18-7-8-18)20-9-11-24(37)12-10-20/h1-6,9-15,18,27,37H,7-8,16-17,33H2,(H,34,38)
InChIKeyWIBHWKLQWUWRRF-UHFFFAOYSA-N
XLogP5.82
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665542) is 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccc(O)cc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WIBHWKLQWUWRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c30-29(31,32)26-15-25(36(35-26)23-6-1-3-19(13-23)16-33)28(38)34-22-5-2-4-21(14-22)27(39-17-18-7-8-18)20-9-11-24(37)12-10-20/h1-6,9-15,18,27,37H,7-8,16-17,33H2,(H,34,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 536.55 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).