1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid

C29H28FN5O3 — CID 118356041

IUPAC1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid
SMILESNCc1cccc(-n2nc(C(=O)O)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C29H28FN5O3/c30-23-12-11-21(27(32-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)33-28(36)26-15-25(29(37)38)34-35(26)22-8-4-5-19(13-22)16-31/h1-8,11-15,18,27,32H,9-10,16-17,31H2,(H,33,36)(H,37,38)
InChIKeyXPAISISGRLZRHF-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.51
Rot. Bonds10

About 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid

1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid (PubChem CID 118356041) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid
PubChem CID118356041
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid
SMILESNCc1cccc(-n2nc(C(=O)O)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C29H28FN5O3/c30-23-12-11-21(27(32-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)33-28(36)26-15-25(29(37)38)34-35(26)22-8-4-5-19(13-22)16-31/h1-8,11-15,18,27,32H,9-10,16-17,31H2,(H,33,36)(H,37,38)
InChIKeyXPAISISGRLZRHF-UHFFFAOYSA-N
XLogP4.51
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid (CID 118356041) is 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid is NCc1cccc(-n2nc(C(=O)O)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
The InChIKey is XPAISISGRLZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c30-23-12-11-21(27(32-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)33-28(36)26-15-25(29(37)38)34-35(26)22-8-4-5-19(13-22)16-31/h1-8,11-15,18,27,32H,9-10,16-17,31H2,(H,33,36)(H,37,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid?
1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 4.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118356041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).