ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

C24H26ClN5O3 — CID 86279105

IUPACethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C24H26ClN5O3/c1-3-33-24(32)21-19(15-28-29(21)2)16-8-10-17(11-9-16)23(31)30(18-6-4-12-26-14-18)22-20(25)7-5-13-27-22/h5,7-11,13,15,18,26H,3-4,6,12,14H2,1-2H3/t18-/m1/s1
InChIKeyHAWMRXVAUWRMGM-GOSISDBHSA-N
MW467.96 g/mol
LogP3.71
Rot. Bonds6

About ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (PubChem CID 86279105) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
PubChem CID86279105
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Nameethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C24H26ClN5O3/c1-3-33-24(32)21-19(15-28-29(21)2)16-8-10-17(11-9-16)23(31)30(18-6-4-12-26-14-18)22-20(25)7-5-13-27-22/h5,7-11,13,15,18,26H,3-4,6,12,14H2,1-2H3/t18-/m1/s1
InChIKeyHAWMRXVAUWRMGM-GOSISDBHSA-N
XLogP3.71
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (CID 86279105) is ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)cnn1C.
What is the InChIKey of ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is HAWMRXVAUWRMGM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-3-33-24(32)21-19(15-28-29(21)2)16-8-10-17(11-9-16)23(31)30(18-6-4-12-26-14-18)22-20(25)7-5-13-27-22/h5,7-11,13,15,18,26H,3-4,6,12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 467.96 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 86279105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).