3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide

C19H25F2N3O2 — CID 146646261

IUPAC3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide
SMILESC=C1/C=C\C=CC(CCC)(NC(=O)c2cn(C)nc2C(F)F)C(CO)C1
InChIInChI=1S/C19H25F2N3O2/c1-4-8-19(9-6-5-7-13(2)10-14(19)12-25)22-18(26)15-11-24(3)23-16(15)17(20)21/h5-7,9,11,14,17,25H,2,4,8,10,12H2,1,3H3,(H,22,26)/b7-5-,9-6?
InChIKeyZPASOQGSOHLKBN-WKOMHGTBSA-N
MW365.42 g/mol
LogP3.31
Rot. Bonds6

About 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 146646261) has the molecular formula C19H25F2N3O2 and a molecular weight of 365.42 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide
PubChem CID146646261
Molecular FormulaC19H25F2N3O2
Molecular Weight365.42 g/mol
Exact Mass365.19
IUPAC Name3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide
SMILESC=C1/C=C\C=CC(CCC)(NC(=O)c2cn(C)nc2C(F)F)C(CO)C1
InChIInChI=1S/C19H25F2N3O2/c1-4-8-19(9-6-5-7-13(2)10-14(19)12-25)22-18(26)15-11-24(3)23-16(15)17(20)21/h5-7,9,11,14,17,25H,2,4,8,10,12H2,1,3H3,(H,22,26)/b7-5-,9-6?
InChIKeyZPASOQGSOHLKBN-WKOMHGTBSA-N
XLogP3.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide (CID 146646261) is 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide is C=C1/C=C\C=CC(CCC)(NC(=O)c2cn(C)nc2C(F)F)C(CO)C1.
What is the InChIKey of 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is ZPASOQGSOHLKBN-WKOMHGTBSA-N. The full InChI is InChI=1S/C19H25F2N3O2/c1-4-8-19(9-6-5-7-13(2)10-14(19)12-25)22-18(26)15-11-24(3)23-16(15)17(20)21/h5-7,9,11,14,17,25H,2,4,8,10,12H2,1,3H3,(H,22,26)/b7-5-,9-6?.
What are the key properties of 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 365.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(4Z)-8-(hydroxymethyl)-6-methylidene-1-propylcycloocta-2,4-dien-1-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 146646261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).