1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride

C27H28ClN5O3 — CID 157154665

IUPAC1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC(C)Oc1cncc(Cc2c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cn3)cnn2C)n1.Cl
InChIInChI=1S/C27H27N5O3.ClH/c1-17(2)35-25-16-28-14-21(31-25)12-24-22(15-30-32(24)3)23-9-6-19(13-29-23)18-4-7-20(8-5-18)27(10-11-27)26(33)34;/h4-9,13-17H,10-12H2,1-3H3,(H,33,34);1H
InChIKeyWKLHNEKQWIWIJS-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.86
Rot. Bonds8

About 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride

1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 157154665) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID157154665
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCC(C)Oc1cncc(Cc2c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cn3)cnn2C)n1.Cl
InChIInChI=1S/C27H27N5O3.ClH/c1-17(2)35-25-16-28-14-21(31-25)12-24-22(15-30-32(24)3)23-9-6-19(13-29-23)18-4-7-20(8-5-18)27(10-11-27)26(33)34;/h4-9,13-17H,10-12H2,1-3H3,(H,33,34);1H
InChIKeyWKLHNEKQWIWIJS-UHFFFAOYSA-N
XLogP4.86
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride (CID 157154665) is 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride is CC(C)Oc1cncc(Cc2c(-c3ccc(-c4ccc(C5(C(=O)O)CC5)cc4)cn3)cnn2C)n1.Cl.
What is the InChIKey of 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is WKLHNEKQWIWIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3.ClH/c1-17(2)35-25-16-28-14-21(31-25)12-24-22(15-30-32(24)3)23-9-6-19(13-29-23)18-4-7-20(8-5-18)27(10-11-27)26(33)34;/h4-9,13-17H,10-12H2,1-3H3,(H,33,34);1H.
What are the key properties of 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride?
1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 506.01 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[1-methyl-5-[(6-propan-2-yloxypyrazin-2-yl)methyl]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 157154665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).