7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C16H17ClN4O3 — CID 95629631

IUPAC7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(N2CC[C@@H](NC(=O)c3cc(Cl)c4c(c3)OCO4)C2)cn1
InChIInChI=1S/C16H17ClN4O3/c1-20-8-12(6-18-20)21-3-2-11(7-21)19-16(22)10-4-13(17)15-14(5-10)23-9-24-15/h4-6,8,11H,2-3,7,9H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyIYXKSOMCXRXWTG-LLVKDONJSA-N
MW348.79 g/mol
LogP1.81
Rot. Bonds3

About 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 95629631) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID95629631
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(N2CC[C@@H](NC(=O)c3cc(Cl)c4c(c3)OCO4)C2)cn1
InChIInChI=1S/C16H17ClN4O3/c1-20-8-12(6-18-20)21-3-2-11(7-21)19-16(22)10-4-13(17)15-14(5-10)23-9-24-15/h4-6,8,11H,2-3,7,9H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyIYXKSOMCXRXWTG-LLVKDONJSA-N
XLogP1.81
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 86783658
N-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 91924029
N-(8-azabicyclo[3.2.1]octan-3-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119459246
7-fluoro-N-[(3S)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]quinoxaline-5-carboxamide
CID 124885580
7-chloro-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 51931357
7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide
CID 55716363
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
N-[1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446269
(7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone
CID 119035609
7-chloro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 24628747
N-[1-(3,5-dichloro-2-pyridinyl)piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 171994214
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 99741271

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 95629631) is 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is Cn1cc(N2CC[C@@H](NC(=O)c3cc(Cl)c4c(c3)OCO4)C2)cn1.
What is the InChIKey of 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IYXKSOMCXRXWTG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-20-8-12(6-18-20)21-3-2-11(7-21)19-16(22)10-4-13(17)15-14(5-10)23-9-24-15/h4-6,8,11H,2-3,7,9H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.79 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 95629631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).