N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C18H15F2N5O3 — CID 58897258

IUPACN-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESNc1c(CO)cccc1NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H15F2N5O3/c19-10-4-2-5-11(20)14(10)17(27)24-13-7-22-25-16(13)18(28)23-12-6-1-3-9(8-26)15(12)21/h1-7,26H,8,21H2,(H,22,25)(H,23,28)(H,24,27)
InChIKeyAANFEMDLOCQYPN-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.27
Rot. Bonds5

About N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 58897258) has the molecular formula C18H15F2N5O3 and a molecular weight of 387.35 g/mol. Its IUPAC name is N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID58897258
Molecular FormulaC18H15F2N5O3
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC NameN-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESNc1c(CO)cccc1NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H15F2N5O3/c19-10-4-2-5-11(20)14(10)17(27)24-13-7-22-25-16(13)18(28)23-12-6-1-3-9(8-26)15(12)21/h1-7,26H,8,21H2,(H,22,25)(H,23,28)(H,24,27)
InChIKeyAANFEMDLOCQYPN-UHFFFAOYSA-N
XLogP2.27
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 58897258) is N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is Nc1c(CO)cccc1NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is AANFEMDLOCQYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3/c19-10-4-2-5-11(20)14(10)17(27)24-13-7-22-25-16(13)18(28)23-12-6-1-3-9(8-26)15(12)21/h1-7,26H,8,21H2,(H,22,25)(H,23,28)(H,24,27).
What are the key properties of N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 387.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(hydroxymethyl)phenyl]-4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58897258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).