1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid

C18H15F2N5O4 — CID 19483095

IUPAC1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1nccc(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H15F2N5O4/c19-17(20)29-13-3-1-11(2-4-13)14-5-7-21-18(23-14)24-15(26)6-8-25-10-12(9-22-25)16(27)28/h1-5,7,9-10,17H,6,8H2,(H,27,28)(H,21,23,24,26)
InChIKeyGAFPJQPLRCLTIE-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.67
Rot. Bonds8

About 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19483095) has the molecular formula C18H15F2N5O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19483095
Molecular FormulaC18H15F2N5O4
Molecular Weight403.35 g/mol
Exact Mass403.11
IUPAC Name1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1nccc(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H15F2N5O4/c19-17(20)29-13-3-1-11(2-4-13)14-5-7-21-18(23-14)24-15(26)6-8-25-10-12(9-22-25)16(27)28/h1-5,7,9-10,17H,6,8H2,(H,27,28)(H,21,23,24,26)
InChIKeyGAFPJQPLRCLTIE-UHFFFAOYSA-N
XLogP2.67
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471272
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030
4-[4-(difluoromethoxy)phenyl]-N-methylpyrimidin-2-amine
CID 63549274
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 19583218
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanylacetamide
CID 19580847
N-[4-(difluoromethoxy)phenyl]-3-pyrazol-1-ylpropanamide
CID 47175480
3-(4-bromopyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 35322095
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483193
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19483095) is 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)Nc1nccc(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is GAFPJQPLRCLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O4/c19-17(20)29-13-3-1-11(2-4-13)14-5-7-21-18(23-14)24-15(26)6-8-25-10-12(9-22-25)16(27)28/h1-5,7,9-10,17H,6,8H2,(H,27,28)(H,21,23,24,26).
What are the key properties of 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 403.35 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).