1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C17H22ClF3N4O3 — CID 157271213

IUPAC1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2nn(C)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C17H22ClF3N4O3/c1-11(17(19,20)21)28-15(27)24-8-5-16(6-9-24)4-3-7-25(16)14(26)13-12(18)10-23(2)22-13/h10-11H,3-9H2,1-2H3
InChIKeyITZVBGNSSYDFTR-UHFFFAOYSA-N
MW422.84 g/mol
LogP3.23
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 157271213) has the molecular formula C17H22ClF3N4O3 and a molecular weight of 422.84 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID157271213
Molecular FormulaC17H22ClF3N4O3
Molecular Weight422.84 g/mol
Exact Mass422.13
IUPAC Name1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2nn(C)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C17H22ClF3N4O3/c1-11(17(19,20)21)28-15(27)24-8-5-16(6-9-24)4-3-7-25(16)14(26)13-12(18)10-23(2)22-13/h10-11H,3-9H2,1-2H3
InChIKeyITZVBGNSSYDFTR-UHFFFAOYSA-N
XLogP3.23
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoropropan-2-yl 1-(4-chlorobenzoyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 161444092
1,1,1-trifluoropropan-2-yl 1-(7-chloro-1-benzothiophene-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159827634
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
1,1,1-trifluoropropan-2-yl 1-(1H-indole-5-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159270992
ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279135
1,1,1,3,3,3-hexafluoropropan-2-yl 1-acetyl-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538557
2-[3-(3-chlorophenyl)-4-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]pyrazol-1-yl]acetic acid
CID 158179978
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 164732527
1,1,1-trifluoropropan-2-yl 4-methyl-4-[methyl-(1-pyrazin-2-ylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
CID 159424518
benzene;ethane;1,1,1-trifluoropropan-2-yl 7-aza-2-azanidaspiro[3.5]nonane-7-carboxylate;yttrium
CID 158479677
ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2-cyclopropylpyrimidin-5-yl)cyclopropanecarbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538384
N-butan-2-yl-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263653

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 157271213) is 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2C(=O)c2nn(C)cc2Cl)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ITZVBGNSSYDFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N4O3/c1-11(17(19,20)21)28-15(27)24-8-5-16(6-9-24)4-3-7-25(16)14(26)13-12(18)10-23(2)22-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 422.84 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-(4-chloro-1-methylpyrazole-3-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 157271213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).