trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid

C20H20N4O2 — CID 166253534

IUPACtrans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(CNc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c(-c2ccncc2)n1
InChIInChI=1S/C20H20N4O2/c1-24-12-15(19(23-24)14-6-8-21-9-7-14)11-22-16-4-2-13(3-5-16)17-10-18(17)20(25)26/h2-9,12,17-18,22H,10-11H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyDQCQMQHUGIUYEG-ZWKOTPCHSA-N
MW348.41 g/mol
LogP3.28
Rot. Bonds6

About trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 166253534) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID166253534
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Nametrans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1cc(CNc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c(-c2ccncc2)n1
InChIInChI=1S/C20H20N4O2/c1-24-12-15(19(23-24)14-6-8-21-9-7-14)11-22-16-4-2-13(3-5-16)17-10-18(17)20(25)26/h2-9,12,17-18,22H,10-11H2,1H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyDQCQMQHUGIUYEG-ZWKOTPCHSA-N
XLogP3.28
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid (CID 166253534) is trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid is Cn1cc(CNc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c(-c2ccncc2)n1.
What is the InChIKey of trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DQCQMQHUGIUYEG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-24-12-15(19(23-24)14-6-8-21-9-7-14)11-22-16-4-2-13(3-5-16)17-10-18(17)20(25)26/h2-9,12,17-18,22H,10-11H2,1H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166253534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).