[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate

C16H20ClFN3O5P — CID 130313364

IUPAC[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate
SMILESO=C(c1cc(Cl)[nH]n1)N(CC1CCC1)CC1CC=C(OP(=O)(O)O)C=C1F
InChIInChI=1S/C16H20ClFN3O5P/c17-15-7-14(19-20-15)16(22)21(8-10-2-1-3-10)9-11-4-5-12(6-13(11)18)26-27(23,24)25/h5-7,10-11H,1-4,8-9H2,(H,19,20)(H2,23,24,25)
InChIKeyYGRZNKOKDUOOCG-UHFFFAOYSA-N
MW419.78 g/mol
LogP3.17
Rot. Bonds7

About [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate

[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate (PubChem CID 130313364) has the molecular formula C16H20ClFN3O5P and a molecular weight of 419.78 g/mol. Its IUPAC name is [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate
PubChem CID130313364
Molecular FormulaC16H20ClFN3O5P
Molecular Weight419.78 g/mol
Exact Mass419.08
IUPAC Name[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate
SMILESO=C(c1cc(Cl)[nH]n1)N(CC1CCC1)CC1CC=C(OP(=O)(O)O)C=C1F
InChIInChI=1S/C16H20ClFN3O5P/c17-15-7-14(19-20-15)16(22)21(8-10-2-1-3-10)9-11-4-5-12(6-13(11)18)26-27(23,24)25/h5-7,10-11H,1-4,8-9H2,(H,19,20)(H2,23,24,25)
InChIKeyYGRZNKOKDUOOCG-UHFFFAOYSA-N
XLogP3.17
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
CID 118552865
5-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212663
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
CID 161358642
N-(cyclobutylmethyl)-5-cyclopropyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212665
N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
CID 162101535
4-chloro-N-(cyclobutylmethyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 126436261
N-(cyclobutylmethyl)-N-propan-2-yl-5-propyl-1H-pyrazole-3-carboxamide
CID 126808703
tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 90102344
tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 118552863
5-methyl-N-(piperidin-3-ylmethyl)-N-propyl-1H-pyrazole-3-carboxamide
CID 106628456
N-[(3-fluorophenyl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 94364646
5-cyclopropyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 42529334

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate?
The IUPAC name of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate (CID 130313364) is [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate.
What is the SMILES notation for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate?
The canonical SMILES for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate is O=C(c1cc(Cl)[nH]n1)N(CC1CCC1)CC1CC=C(OP(=O)(O)O)C=C1F.
What is the InChIKey of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate?
The InChIKey is YGRZNKOKDUOOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN3O5P/c17-15-7-14(19-20-15)16(22)21(8-10-2-1-3-10)9-11-4-5-12(6-13(11)18)26-27(23,24)25/h5-7,10-11H,1-4,8-9H2,(H,19,20)(H2,23,24,25).
What are the key properties of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate?
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate has a molecular weight of 419.78 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate is sourced from PubChem (CID 130313364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).